COMPUTATIONAL INSIGHTS INTO THE BINDING EFFICIENCY OF PHYTOCOMPOUNDS IN ERANDADI KWATHAM: A MOLECULAR DOCKING APPROACH

Rheumatoid arthritis (RA) is a chronic inflammation disorder that primarily affects the joints and leads to the progressive destruction of joints, synovial hyperplasia bone, and cartilage degeneration. Globally 1% of the world population was affected by rheumatoid arthritis. The present study focused to identify the bioactive phytocompounds of polyherbal formulation- Erandadi Kwatham and to determine its potential in inhibiting the targets TNF-α and Hk-II, which are associated with rheumatoid arthritis. The 3D structure of the phytocompounds were retrieved and analyzed for its physicochemical properties, toxicity, and drug-likeness were determined using the Qikprop module in maestro Schrodinger software. Among, only six compounds satisfied the ADME properties and followed drug-likeness. Further the phytocompounds triethyl citrate (6506), butanedioic acid, hydroxyl diethyl ester (24197), L-Valine, ethyl ester (87182), phenylacetic acid (97942), 7-trihydroxy-1-methyl – 8 – methylene-1, 4a-lactone-10-methyl (539615), and pectolinarigenin (5320438), were analyzed using molecular docking studies against the protein targets, TNF-α and Hk-II. The compounds triethyl citrate and pectolinarigenin were observed with significant binding efficiency of -3.47 and -5.88 kcal/mol against the respective targets TNF-α (2az5) and Hk-II (2nzt). In conclusion, the reported compounds could be further considered for molecular dynamics to evaluate its stability and respective experimental analysis, therefore to be considered as an effective alternative for treating rheumatoid arthritis.